rus
Issue #4/2025
E. A. Kovaleva, L. V. Begunovich, M. M. Korshunov
Time-dependent DFT-based Study of Bacteriochlorophyll a Optical Properties within the B800 part of Rhodoblastus Acidophilus Light-Harvesting Complex
Time-dependent DFT-based Study of Bacteriochlorophyll a Optical Properties within the B800 part of Rhodoblastus Acidophilus Light-Harvesting Complex
DOI: 10.22184/1993-7296.FRos.2025.19.4.304.311
Time-dependent density functional theorybased approaches, TD-DFT and TD-DFTB, are
used to study the optical absorption of B800 part of light-harvesting complex 2 (LH2) of
Rhodoblastus acidophilus. Calculated spectra for both single molecule and the optimized
structure of B800 complex containing nine of such molecules are in qualitative agreement
with experimental data. The absence of any sizable effects originating from the interaction
between adjacent molecules are proved. Thus, optical features of B800 LH2 part are
not connected to the structural organization of pigments. The importance of the timedependent procedure for the correct description of BChl a absorption spectrum is demonstrated.
Tags: dft dftb td-dft пурпурные бактерии светособирающие комплексы спектры оптического поглощения
Subscribe to the journal Photonics Russia to read the full article.
Time-dependent density functional theorybased approaches, TD-DFT and TD-DFTB, are
used to study the optical absorption of B800 part of light-harvesting complex 2 (LH2) of
Rhodoblastus acidophilus. Calculated spectra for both single molecule and the optimized
structure of B800 complex containing nine of such molecules are in qualitative agreement
with experimental data. The absence of any sizable effects originating from the interaction
between adjacent molecules are proved. Thus, optical features of B800 LH2 part are
not connected to the structural organization of pigments. The importance of the timedependent procedure for the correct description of BChl a absorption spectrum is demonstrated.
Tags: dft dftb td-dft пурпурные бактерии светособирающие комплексы спектры оптического поглощения
Subscribe to the journal Photonics Russia to read the full article.
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